6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate

C47H50BrNO8 — CID 153435649

IUPAC6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc3c(Br)c(OCc4ccc(OCCCOC5OC5(C)C)cc4)ccc3c2)ccc1OCc1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C47H50BrNO8/c1-4-44(50)53-25-8-6-5-7-24-51-39-17-10-33(11-18-39)31-55-42-22-15-36(29-38(42)30-49)35-14-21-41-37(28-35)16-23-43(45(41)48)56-32-34-12-19-40(20-13-34)52-26-9-27-54-46-47(2,3)57-46/h4,10-23,28-30,46,49H,1,5-9,24-27,31-32H2,2-3H3/b49-30+
InChIKeyLPDUWKZHEICUCO-OUFTWPDZSA-N
MW836.82 g/mol
LogP11.01
Rot. Bonds23

About 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 153435649) has the molecular formula C47H50BrNO8 and a molecular weight of 836.82 g/mol. Its IUPAC name is 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate
PubChem CID153435649
Molecular FormulaC47H50BrNO8
Molecular Weight836.82 g/mol
Exact Mass835.27
IUPAC Name6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(-c2ccc3c(Br)c(OCc4ccc(OCCCOC5OC5(C)C)cc4)ccc3c2)ccc1OCc1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C47H50BrNO8/c1-4-44(50)53-25-8-6-5-7-24-51-39-17-10-33(11-18-39)31-55-42-22-15-36(29-38(42)30-49)35-14-21-41-37(28-35)16-23-43(45(41)48)56-32-34-12-19-40(20-13-34)52-26-9-27-54-46-47(2,3)57-46/h4,10-23,28-30,46,49H,1,5-9,24-27,31-32H2,2-3H3/b49-30+
InChIKeyLPDUWKZHEICUCO-OUFTWPDZSA-N
XLogP11.01
TPSA108.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.82
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[3-[(E)-[1,3-benzothiazol-2-yl(3-ethylsulfanylpropyl)hydrazinylidene]methyl]-4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-6-methyl-7-methylsulfanylnaphthalen-1-yl] prop-2-enoate
CID 172931463
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
CID 134170063
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 153435649) is 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate is [H]/N=C/c1cc(-c2ccc3c(Br)c(OCc4ccc(OCCCOC5OC5(C)C)cc4)ccc3c2)ccc1OCc1ccc(OCCCCCCOC(=O)C=C)cc1.
What is the InChIKey of 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is LPDUWKZHEICUCO-OUFTWPDZSA-N. The full InChI is InChI=1S/C47H50BrNO8/c1-4-44(50)53-25-8-6-5-7-24-51-39-17-10-33(11-18-39)31-55-42-22-15-36(29-38(42)30-49)35-14-21-41-37(28-35)16-23-43(45(41)48)56-32-34-12-19-40(20-13-34)52-26-9-27-54-46-47(2,3)57-46/h4,10-23,28-30,46,49H,1,5-9,24-27,31-32H2,2-3H3/b49-30+.
What are the key properties of 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate?
6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 836.82 g/mol, XLogP of 11.01, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[5-bromo-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]-2-methanimidoylphenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 153435649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).